#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:30:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179899 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7019505
loop_
_publ_author_name
'Tan, Chunhong'
'Jin, Meiliang'
'Ma, Xiao'
'Zhu, Qilong'
'Huang, Yihui'
'Wang, Yanlong'
'Hu, Shengmin'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 In situ synthesis of nickel tiara-like clusters with two different
 thiolate bridges.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8472
_journal_page_last               8476
_journal_paper_doi               10.1039/c2dt30524k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C30 H72 Ni6 S12'
_chemical_formula_weight         1169.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.96(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.042(8)
_cell_length_b                   21.578(14)
_cell_length_c                   12.936(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.2027
_cell_volume                     2581(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+13.9810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                3949
_reflns_number_total             4463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30524k.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               7019505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.01603(10) -0.36861(4) 0.49747(7) 0.0356(3) Uani 1 1 d . . .
Ni2 Ni 0.00366(9) -0.42625(4) 0.29487(7) 0.0354(3) Uani 1 1 d . . .
Ni3 Ni 0.01266(10) -0.44056(5) 0.69798(7) 0.0366(3) Uani 1 1 d . . .
S1 S 0.1779(2) -0.37109(9) 0.42058(15) 0.0388(4) Uani 1 1 d . . .
S2 S -0.1318(2) -0.35346(10) 0.32269(16) 0.0414(5) Uani 1 1 d . . .
S3 S 0.13974(19) -0.49853(9) 0.26705(15) 0.0372(4) Uani 1 1 d . . .
S4 S -0.1700(2) -0.49057(10) 0.19529(15) 0.0408(5) Uani 1 1 d . . .
S5 S -0.1470(2) -0.38079(9) 0.57047(16) 0.0392(4) Uani 1 1 d . . .
S6 S 0.1655(2) -0.37497(10) 0.67434(16) 0.0451(5) Uani 1 1 d . . .
C1 C 0.2423(14) -0.2985(6) 0.2709(11) 0.100(4) Uani 1 1 d . . .
H1A H 0.2265 -0.2602 0.2301 0.150 Uiso 1 1 calc R . .
H1B H 0.1959 -0.3317 0.2201 0.150 Uiso 1 1 calc R . .
H1C H 0.3442 -0.3065 0.3061 0.150 Uiso 1 1 calc R . .
C2 C 0.2592(13) -0.2489(5) 0.4517(9) 0.082(3) Uani 1 1 d . . .
H2A H 0.2697 -0.2101 0.4193 0.123 Uiso 1 1 calc R . .
H2B H 0.3530 -0.2652 0.4965 0.123 Uiso 1 1 calc R . .
H2C H 0.2055 -0.2426 0.4981 0.123 Uiso 1 1 calc R . .
C3 C 0.1797(9) -0.2940(4) 0.3596(7) 0.0443(19) Uani 1 1 d . . .
H3A H 0.0794 -0.2798 0.3231 0.053 Uiso 1 1 calc R . .
C4 C -0.4190(9) -0.3562(5) 0.1769(7) 0.064(3) Uani 1 1 d . . .
H4A H -0.5161 -0.3686 0.1639 0.096 Uiso 1 1 calc R . .
H4B H -0.3900 -0.3750 0.1217 0.096 Uiso 1 1 calc R . .
H4C H -0.4149 -0.3119 0.1716 0.096 Uiso 1 1 calc R . .
C5 C -0.3185(8) -0.3768(4) 0.2926(6) 0.0454(19) Uani 1 1 d . . .
H5A H -0.3231 -0.4215 0.2979 0.054 Uiso 1 1 calc R . .
H5B H -0.3497 -0.3587 0.3481 0.054 Uiso 1 1 calc R . .
C6 C -0.2252(16) -0.4398(7) -0.0083(11) 0.118(5) Uani 1 1 d U . .
H6A H -0.2302 -0.4439 -0.0836 0.177 Uiso 1 1 calc R . .
H6B H -0.1652 -0.4050 0.0273 0.177 Uiso 1 1 calc R . .
H6C H -0.3207 -0.4333 -0.0100 0.177 Uiso 1 1 calc R . .
C7 C -0.2324(14) -0.5546(6) 0.0003(9) 0.096(4) Uani 1 1 d U . .
H7A H -0.2323 -0.5568 -0.0738 0.144 Uiso 1 1 calc R . .
H7B H -0.3301 -0.5562 -0.0045 0.144 Uiso 1 1 calc R . .
H7C H -0.1790 -0.5890 0.0440 0.144 Uiso 1 1 calc R . .
C8 C -0.1640(9) -0.4959(4) 0.0546(6) 0.0426(18) Uani 1 1 d . . .
H8A H -0.0620 -0.4976 0.0651 0.051 Uiso 1 1 calc R . .
C9 C 0.4219(9) -0.4620(5) 0.3371(8) 0.061(2) Uani 1 1 d . . .
H9A H 0.5173 -0.4615 0.3952 0.091 Uiso 1 1 calc R . .
H9B H 0.3853 -0.4204 0.3222 0.091 Uiso 1 1 calc R . .
H9C H 0.4257 -0.4795 0.2700 0.091 Uiso 1 1 calc R . .
C10 C 0.3241(8) -0.5004(4) 0.3740(7) 0.0420(18) Uani 1 1 d . . .
H10A H 0.3249 -0.4845 0.4443 0.050 Uiso 1 1 calc R . .
H10B H 0.3587 -0.5429 0.3862 0.050 Uiso 1 1 calc R . .
C11 C -0.2293(15) -0.3165(6) 0.7178(11) 0.099(4) Uani 1 1 d . . .
H11A H -0.2218 -0.2798 0.7617 0.149 Uiso 1 1 calc R . .
H11B H -0.1886 -0.3509 0.7670 0.149 Uiso 1 1 calc R . .
H11C H -0.3292 -0.3247 0.6728 0.149 Uiso 1 1 calc R . .
C12 C -0.2115(13) -0.2559(5) 0.5559(9) 0.080(3) Uani 1 1 d . . .
H12A H -0.1983 -0.2166 0.5934 0.120 Uiso 1 1 calc R . .
H12B H -0.3129 -0.2634 0.5153 0.120 Uiso 1 1 calc R . .
H12C H -0.1637 -0.2555 0.5045 0.120 Uiso 1 1 calc R . .
C13 C -0.1476(10) -0.3071(4) 0.6422(7) 0.054(2) Uani 1 1 d . . .
H13A H -0.0474 -0.2961 0.6891 0.064 Uiso 1 1 calc R . .
C14B C 0.454(2) -0.3937(12) 0.8079(17) 0.082(7) Uani 0.50 1 d P A 1
H14A H 0.5434 -0.4131 0.8152 0.122 Uiso 0.50 1 calc PR A 1
H14B H 0.4252 -0.4087 0.8659 0.122 Uiso 0.50 1 calc PR A 1
H14C H 0.4674 -0.3496 0.8148 0.122 Uiso 0.50 1 calc PR A 1
C15B C 0.3426(8) -0.4085(5) 0.6983(7) 0.060(2) Uani 0.50 1 d P A 1
H15A H 0.3328 -0.4532 0.6911 0.072 Uiso 0.50 1 calc PR A 1
H15B H 0.3735 -0.3938 0.6404 0.072 Uiso 0.50 1 calc PR A 1
C14A C 0.454(2) -0.3556(12) 0.738(4) 0.17(2) Uani 0.50 1 d P A 2
H14D H 0.5484 -0.3716 0.7510 0.257 Uiso 0.50 1 calc PR A 2
H14E H 0.4536 -0.3381 0.8057 0.257 Uiso 0.50 1 calc PR A 2
H14F H 0.4291 -0.3242 0.6806 0.257 Uiso 0.50 1 calc PR A 2
C15A C 0.3426(8) -0.4085(5) 0.6983(7) 0.060(2) Uani 0.50 1 d P A 2
H15C H 0.3664 -0.4406 0.7552 0.072 Uiso 0.50 1 calc PR A 2
H15D H 0.3420 -0.4267 0.6296 0.072 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 Ni1 S6 175.00(9) . .
S2 Ni1 S5 98.19(10) . .
S6 Ni1 S5 82.31(10) . .
S2 Ni1 S1 81.99(10) . .
S6 Ni1 S1 98.24(10) . .
S5 Ni1 S1 171.70(9) . .
S2 Ni1 Ni2 49.44(7) . .
S6 Ni1 Ni2 134.03(8) . .
S5 Ni1 Ni2 124.58(7) . .
S1 Ni1 Ni2 49.79(7) . .
S3 Ni2 S2 179.69(9) . .
S3 Ni2 S4 81.85(10) . .
S2 Ni2 S4 98.40(10) . .
S3 Ni2 S1 97.95(10) . .
S2 Ni2 S1 81.83(10) . .
S4 Ni2 S1 169.88(8) . .
S3 Ni2 Ni1 130.72(7) . .
S2 Ni2 Ni1 49.26(6) . .
S4 Ni2 Ni1 123.38(8) . .
S1 Ni2 Ni1 49.73(7) . .
S3 Ni2 Ni3 48.94(6) . 3_546
S2 Ni2 Ni3 131.36(7) . 3_546
S4 Ni2 Ni3 49.46(6) . 3_546
S1 Ni2 Ni3 123.43(7) . 3_546
Ni1 Ni2 Ni3 112.77(5) . 3_546
S3 Ni3 S6 175.39(9) 3_546 .
S3 Ni3 S5 98.17(10) 3_546 .
S6 Ni3 S5 82.13(10) . .
S3 Ni3 S4 81.66(10) 3_546 3_546
S6 Ni3 S4 98.73(10) . 3_546
S5 Ni3 S4 171.54(8) . 3_546
S3 Ni3 Ni2 48.93(6) 3_546 3_546
S6 Ni3 Ni2 134.34(8) . 3_546
S5 Ni3 Ni2 124.86(7) . 3_546
S4 Ni3 Ni2 49.22(7) 3_546 3_546
C3 S1 Ni1 107.6(3) . .
C3 S1 Ni2 107.9(3) . .
Ni1 S1 Ni2 80.48(9) . .
C5 S2 Ni1 113.8(3) . .
C5 S2 Ni2 114.6(3) . .
Ni1 S2 Ni2 81.30(8) . .
C10 S3 Ni2 113.8(3) . .
C10 S3 Ni3 114.3(2) . 3_546
Ni2 S3 Ni3 82.12(9) . 3_546
C8 S4 Ni2 107.0(3) . .
C8 S4 Ni3 106.4(3) . 3_546
Ni2 S4 Ni3 81.32(9) . 3_546
C13 S5 Ni1 105.2(3) . .
C13 S5 Ni3 105.8(3) . .
Ni1 S5 Ni3 86.87(9) . .
C15B S6 Ni3 114.0(3) . .
C15B S6 Ni1 115.2(3) . .
Ni3 S6 Ni1 87.39(9) . .
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C2 C3 C1 113.2(8) . .
C2 C3 S1 109.6(6) . .
C1 C3 S1 110.1(7) . .
C2 C3 H3A 107.9 . .
C1 C3 H3A 107.9 . .
S1 C3 H3A 107.9 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C4 C5 S2 111.3(6) . .
C4 C5 H5A 109.4 . .
S2 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
S2 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C8 C6 H6A 109.5 . .
C8 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C8 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 C7 115.5(9) . .
C6 C8 S4 109.2(7) . .
C7 C8 S4 109.5(6) . .
C6 C8 H8A 107.4 . .
C7 C8 H8A 107.4 . .
S4 C8 H8A 107.4 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C9 C10 S3 110.0(5) . .
C9 C10 H10A 109.7 . .
S3 C10 H10A 109.7 . .
C9 C10 H10B 109.7 . .
S3 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
C13 C11 H11A 109.5 . .
C13 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C13 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 C12 113.0(9) . .
C11 C13 S5 108.6(7) . .
C12 C13 S5 109.8(6) . .
C11 C13 H13A 108.4 . .
C12 C13 H13A 108.4 . .
S5 C13 H13A 108.4 . .
C15B C14B H14A 109.5 . .
C15B C14B H14B 109.5 . .
H14A C14B H14B 109.5 . .
C15B C14B H14C 109.5 . .
H14A C14B H14C 109.5 . .
H14B C14B H14C 109.5 . .
C14B C15B S6 113.9(11) . .
C14B C15B H15A 108.8 . .
S6 C15B H15A 108.8 . .
C14B C15B H15B 108.8 . .
S6 C15B H15B 108.8 . .
H15A C15B H15B 107.7 . .
H14D C14A H14E 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S2 2.192(3) .
Ni1 S6 2.197(3) .
Ni1 S5 2.202(3) .
Ni1 S1 2.212(3) .
Ni1 Ni2 2.859(2) .
Ni2 S3 2.194(2) .
Ni2 S2 2.197(2) .
Ni2 S4 2.208(2) .
Ni2 S1 2.214(3) .
Ni2 Ni3 2.882(2) 3_546
Ni3 S3 2.194(2) 3_546
Ni3 S6 2.195(2) .
Ni3 S5 2.212(3) .
Ni3 S4 2.216(2) 3_546
Ni3 Ni2 2.882(2) 3_546
S1 C3 1.844(8) .
S2 C5 1.830(7) .
S3 C10 1.829(8) .
S3 Ni3 2.194(2) 3_546
S4 C8 1.848(7) .
S4 Ni3 2.216(2) 3_546
S5 C13 1.843(8) .
S6 C15B 1.831(9) .
C1 C3 1.511(13) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.504(12) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9800 .
C4 C5 1.509(11) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C8 1.455(14) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.481(13) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9800 .
C9 C10 1.499(11) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.516(13) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.522(12) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9800 .
C14B C15B 1.46(2) .
C14B H14A 0.9600 .
C14B H14B 0.9600 .
C14B H14C 0.9600 .
C15B H15A 0.9700 .
C15B H15B 0.9700 .
C14A H14D 0.9600 .
C14A H14E 0.9600 .
C14A H14F 0.9600 .
